2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide

C25H28ClN5O7S — CID 91633501

IUPAC2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
SMILESCc1c(C(=O)N2CCOCC2)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C25H28ClN5O7S/c1-16(2)15-27-39(35,36)22-14-20(31(33)34)8-9-21(22)38-25-17(3)23(24(32)29-10-12-37-13-11-29)28-30(25)19-6-4-18(26)5-7-19/h4-9,14,16,27H,10-13,15H2,1-3H3
InChIKeyWKYWEMSSDCMGEC-UHFFFAOYSA-N
MW578.05 g/mol
LogP3.94
Rot. Bonds9

About 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide

2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide (PubChem CID 91633501) has the molecular formula C25H28ClN5O7S and a molecular weight of 578.05 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
PubChem CID91633501
Molecular FormulaC25H28ClN5O7S
Molecular Weight578.05 g/mol
Exact Mass577.14
IUPAC Name2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
SMILESCc1c(C(=O)N2CCOCC2)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C25H28ClN5O7S/c1-16(2)15-27-39(35,36)22-14-20(31(33)34)8-9-21(22)38-25-17(3)23(24(32)29-10-12-37-13-11-29)28-30(25)19-6-4-18(26)5-7-19/h4-9,14,16,27H,10-13,15H2,1-3H3
InChIKeyWKYWEMSSDCMGEC-UHFFFAOYSA-N
XLogP3.94
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.05
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98371110
1-(4-chlorophenyl)-4-methyl-N-(2-methylpropyl)-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]pyrazole-3-carboxamide
CID 83276526
[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83276455
4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
CID 83286209
N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98405073
N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473362
[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 42812056
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 83276573
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
1-tert-butyl-4-methyl-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]pyrazole-3-carboxamide
CID 83285937
1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 83285906
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 98441833

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide (CID 91633501) is 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide is Cc1c(C(=O)N2CCOCC2)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C.
What is the InChIKey of 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide?
The InChIKey is WKYWEMSSDCMGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O7S/c1-16(2)15-27-39(35,36)22-14-20(31(33)34)8-9-21(22)38-25-17(3)23(24(32)29-10-12-37-13-11-29)28-30(25)19-6-4-18(26)5-7-19/h4-9,14,16,27H,10-13,15H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide?
2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide has a molecular weight of 578.05 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 91633501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).